CompChem-Database: compound details

CompChem-Database: details for selected entry

DB03601 (3882)

Formula C₁₅H₁₂O₄

MW 256.26

InChIKey FURUXTVZLHCCNA-UHFFFAOYNA-N

Entry_Date 2023-09-01

Net_Charge 0

Number_Atoms 31

Number_Heavy_Atoms 19

Number_Rings 3

Number_Bonds 33

Rotat_Bonds 3

Unbranched_Chain 1

Chiral_Centers 1

ONatoms 4

HB_Donor 2

HB_Acceptor 3

OpenEye_HB_Donors 2

OpenEye_HB_Acceptors 1

Lipinski_HB_Donors 2

Lipinski_HB_Acceptors 4

Lipinski_Violations 0

XLogP3 0

XLogP 1.12

logP 2.8043

PSA 66.76

MR 69.5475

ABS 0.55

Solubility highly

Aggregator Pass

PM7_Heat_of_Formation_kcal_per_mol -116.14602

PM7_Total_Energy_ev -3185.29477

PM7_Electronic_Energy_ev -19986.24203

PM7_Dipole_Debye 1.73863

PM7_Point_Group C1

PM7_HOMO_Energy_ev -9.46

PM7_LUMO_Energy_ev -0.605

PM7_COSMO_Area_square_ang 269.64

PM7_COSMO_Volue_cubic_ang 290.1

PM7_Electron_Affinity_ev 0.605

PM7_Ionization_Energy_ev 9.46

PM7_Energy_Gap_ev 8.855

PM7_Global_Hardness_ev 4.4275

PM7_Global_Softness_ev 0.22586109542631283

PM7_Chemical_Potential_ev -5.0325

PM7_Electronigativity_ev 5.0325

PM7_Back_Donation_Energy_ev -1.106875

PM7_Electrophilicity_ev 2.8600854037267083

OPENEYE_Name (2~{S})-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one

SMILES c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)O)O

Canonical_SMILES Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2)O

InChI 1/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2

InChI_3D 1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1

AuxInfo 1/0/N:2,3,5,6,4,1,7,14,9,11,12,8,13,15,10,18,19,16,17/E:(1,2)(3,4)/rA:31cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s13;s9s14;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;s19;/rC:.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.5388,5.1521,0;-1.2998,1.2518,0;

Duplicates DB03601

mol2_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03601.mol2

pdbqt_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03601.pdbqt

sdf_Path /CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03601.sdf

Formula	C₁₅H₁₂O₄
MW	256.26
InChIKey	FURUXTVZLHCCNA-UHFFFAOYNA-N
Entry_Date	2023-09-01
Net_Charge	0
Number_Atoms	31
Number_Heavy_Atoms	19
Number_Rings	3
Number_Bonds	33
Rotat_Bonds	3
Unbranched_Chain	1
Chiral_Centers	1
ONatoms	4
HB_Donor	2
HB_Acceptor	3
OpenEye_HB_Donors	2
OpenEye_HB_Acceptors	1
Lipinski_HB_Donors	2
Lipinski_HB_Acceptors	4
Lipinski_Violations	0
XLogP3	0
XLogP	1.12
logP	2.8043
PSA	66.76
MR	69.5475
ABS	0.55
Solubility	highly
Aggregator	Pass
PM7_Heat_of_Formation_kcal_per_mol	-116.14602
PM7_Total_Energy_ev	-3185.29477
PM7_Electronic_Energy_ev	-19986.24203
PM7_Dipole_Debye	1.73863
PM7_Point_Group	C1
PM7_HOMO_Energy_ev	-9.46
PM7_LUMO_Energy_ev	-0.605
PM7_COSMO_Area_square_ang	269.64
PM7_COSMO_Volue_cubic_ang	290.1
PM7_Electron_Affinity_ev	0.605
PM7_Ionization_Energy_ev	9.46
PM7_Energy_Gap_ev	8.855
PM7_Global_Hardness_ev	4.4275
PM7_Global_Softness_ev	0.22586109542631283
PM7_Chemical_Potential_ev	-5.0325
PM7_Electronigativity_ev	5.0325
PM7_Back_Donation_Energy_ev	-1.106875
PM7_Electrophilicity_ev	2.8600854037267083
OPENEYE_Name	(2~{S})-7-hydroxy-2-(4-hydroxyphenyl)chroman-4-one
SMILES	c1cc(cc2c1C(=O)CC(O2)c3ccc(cc3)O)O
Canonical_SMILES	Oc1ccc(cc1)[C@@H]1CC(=O)c2c(O1)cc(cc2)O
InChI	1/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2
InChI_3D	1S/C15H12O4/c16-10-3-1-9(2-4-10)14-8-13(18)12-6-5-11(17)7-15(12)19-14/h1-7,14,16-17H,8H2/t14-/m0/s1
AuxInfo	1/0/N:2,3,5,6,4,1,7,14,9,11,12,8,13,15,10,18,19,16,17/E:(1,2)(3,4)/rA:31cCCCCCCCCCCCCCCCOOOOHHHHHHHHHHHH/rB:;;d1;d2;s3;;s1;s2d3;s7d8;s5d6;s4d7;s8;s13;s9s14;d13;s10s15;s11;s12;s1;s2;s3;s4;s5;s6;s7;s14;s14;s15;s18;s19;/rC:.868,-.4978,0;3.179,2.7081,0;4.8077,2.1103,0;;3.5253,3.6518,0;5.1541,3.054,0;.868,1.5138,0;1.736,-.0012,0;3.8219,1.9422,0;1.7374,1.0057,0;4.5146,3.8295,0;0,1.0057,0;2.6026,-.5032,0;3.4761,-.0036,0;3.4774,1.0034,0;2.5999,-1.5032,0;2.6052,1.5109,0;4.8591,4.7683,0;-.8675,1.5031,0;.8677,-.9978,0;2.6865,2.6219,0;5.1275,1.726,0;-.4327,-.2506,0;3.2038,4.0347,0;5.6469,3.138,0;.8678,2.0138,0;3.9687,.0821,0;3.6456,-.474,0;3.9696,.9156,0;4.5388,5.1521,0;-1.2998,1.2518,0;
Duplicates	DB03601
mol2_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03601.mol2
pdbqt_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03601.pdbqt
sdf_Path	/CCDB/DrugBank/Database/Compound-0000000000-0000049999/Compound-0000003500-0000003749/DB03601.sdf